2-(7-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 257722
• Molecular Formular: C10H8BrNO4
• Molecular Mass: 286.07882
• Monoisotopic Mass: 284.96366974
• SMILES: N1(c2c(OCC1=O)cc(cc2)Br)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO4/c11-6-1-2-7-8(3-6)16-5-9(13)12(7)4-10(14)15/h1-3H,4-5H2,(H,14,15)
• InChIKey: UUWOVWVQECOEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (7-bromo-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (7-bromo-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11505526
• PubChem SID: 164313632
• PubChem CID: 39870235

CALCULATED PROPERTIES

• Acid pKa: 2.7250803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8398342
• LogD (pH = 7.4): -2.6340525
• Log P: 0.86541593
• Molar Refractivity: 57.6484 cm^3
• Polarizability: 22.451664 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%